Brasilianoid I
| Internal ID | 2795192b-3b4f-4bca-ade0-4b0b05ac271c |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | (1R,2S,5R,9S,12R,13R)-12-hydroxy-2,6,6',6',9,13-hexamethyl-16-methylidenespiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,5'-pyran]-2',8,11,15-tetrone |
| SMILES (Canonical) | CC1C2(C(=O)OC3(C(=C)C2(C(=O)O1)C4(CCC5(C=CC(=O)OC5(C)C)C(=C4C3=O)C)C)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@]2(C(=O)O[C@]3(C(=C)[C@]2(C(=O)O1)[C@]4(CC[C@@]5(C=CC(=O)OC5(C)C)C(=C4C3=O)C)C)C)O |
| InChI | InChI=1S/C25H28O8/c1-12-16-17(27)22(7)13(2)24(18(28)31-14(3)25(24,30)19(29)33-22)21(16,6)10-11-23(12)9-8-15(26)32-20(23,4)5/h8-9,14,30H,2,10-11H2,1,3-7H3/t14-,21+,22+,23+,24+,25-/m1/s1 |
| InChI Key | MIIOIHXGPFAWCC-VNWHMASUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O8 |
| Molecular Weight | 456.50 g/mol |
| Exact Mass | 456.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9691 | 96.91% |
| Caco-2 | - | 0.5623 | 56.23% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7543 | 75.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8727 | 87.27% |
| OATP1B3 inhibitior | + | 0.8516 | 85.16% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.4878 | 48.78% |
| P-glycoprotein inhibitior | + | 0.5858 | 58.58% |
| P-glycoprotein substrate | - | 0.5410 | 54.10% |
| CYP3A4 substrate | + | 0.6602 | 66.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8897 | 88.97% |
| CYP3A4 inhibition | - | 0.6477 | 64.77% |
| CYP2C9 inhibition | - | 0.7859 | 78.59% |
| CYP2C19 inhibition | - | 0.8776 | 87.76% |
| CYP2D6 inhibition | - | 0.8987 | 89.87% |
| CYP1A2 inhibition | - | 0.5069 | 50.69% |
| CYP2C8 inhibition | - | 0.6620 | 66.20% |
| CYP inhibitory promiscuity | - | 0.8588 | 85.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4602 | 46.02% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.8631 | 86.31% |
| Skin irritation | + | 0.5602 | 56.02% |
| Skin corrosion | - | 0.8004 | 80.04% |
| Ames mutagenesis | - | 0.5270 | 52.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5900 | 59.00% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7024 | 70.24% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5243 | 52.43% |
| Acute Oral Toxicity (c) | III | 0.5978 | 59.78% |
| Estrogen receptor binding | + | 0.6706 | 67.06% |
| Androgen receptor binding | + | 0.7271 | 72.71% |
| Thyroid receptor binding | + | 0.7154 | 71.54% |
| Glucocorticoid receptor binding | + | 0.7011 | 70.11% |
| Aromatase binding | + | 0.7188 | 71.88% |
| PPAR gamma | + | 0.6205 | 62.05% |
| Honey bee toxicity | - | 0.8309 | 83.09% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.67% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.24% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.85% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.55% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.06% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.26% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.13% | 86.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.85% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.85% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.85% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.43% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.12% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.05% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 146682197 |
| LOTUS | LTS0098672 |
| wikiData | Q105164836 |